[2-methyl-1-[5,18,18-trimethyl-19-[4-(2-methylpropanoyl)morpholin-2-yl]oxy-10-oxahexacyclo[21.1.1.01,14.05,13.06,11.017,23]pentacosan-9-yl]propyl] azetidine-1-carboxylate

C43H70N2O6 — CID 123194933

IUPAC[2-methyl-1-[5,18,18-trimethyl-19-[4-(2-methylpropanoyl)morpholin-2-yl]oxy-10-oxahexacyclo[21.1.1.01,14.05,13.06,11.017,23]pentacosan-9-yl]propyl] azetidine-1-carboxylate
SMILESCC(C)C(=O)N1CCOC(OC2CCCC34CC5(CCCC6(C)C7CCC(C(OC(=O)N8CCC8)C(C)C)OC7CC6C5CCC3C2(C)C)C4)C1
InChIInChI=1S/C43H70N2O6/c1-27(2)37(51-39(47)44-19-10-20-44)32-14-12-30-33(49-32)23-31-29-13-15-34-40(5,6)35(50-36-24-45(21-22-48-36)38(46)28(3)4)11-8-17-43(34)25-42(29,26-43)18-9-16-41(30,31)7/h27-37H,8-26H2,1-7H3
InChIKeyDRUUZZNWGGBMJW-UHFFFAOYSA-N
MW711.04 g/mol
LogP8.46
Rot. Bonds6

About [2-methyl-1-[5,18,18-trimethyl-19-[4-(2-methylpropanoyl)morpholin-2-yl]oxy-10-oxahexacyclo[21.1.1.01,14.05,13.06,11.017,23]pentacosan-9-yl]propyl] azetidine-1-carboxylate

[2-methyl-1-[5,18,18-trimethyl-19-[4-(2-methylpropanoyl)morpholin-2-yl]oxy-10-oxahexacyclo[21.1.1.01,14.05,13.06,11.017,23]pentacosan-9-yl]propyl] azetidine-1-carboxylate (PubChem CID 123194933) has the molecular formula C43H70N2O6 and a molecular weight of 711.04 g/mol. Its IUPAC name is [2-methyl-1-[5,18,18-trimethyl-19-[4-(2-methylpropanoyl)morpholin-2-yl]oxy-10-oxahexacyclo[21.1.1.01,14.05,13.06,11.017,23]pentacosan-9-yl]propyl] azetidine-1-carboxylate.

Molecular Properties

Compound Name[2-methyl-1-[5,18,18-trimethyl-19-[4-(2-methylpropanoyl)morpholin-2-yl]oxy-10-oxahexacyclo[21.1.1.01,14.05,13.06,11.017,23]pentacosan-9-yl]propyl] azetidine-1-carboxylate
PubChem CID123194933
Molecular FormulaC43H70N2O6
Molecular Weight711.04 g/mol
Exact Mass710.52
IUPAC Name[2-methyl-1-[5,18,18-trimethyl-19-[4-(2-methylpropanoyl)morpholin-2-yl]oxy-10-oxahexacyclo[21.1.1.01,14.05,13.06,11.017,23]pentacosan-9-yl]propyl] azetidine-1-carboxylate
SMILESCC(C)C(=O)N1CCOC(OC2CCCC34CC5(CCCC6(C)C7CCC(C(OC(=O)N8CCC8)C(C)C)OC7CC6C5CCC3C2(C)C)C4)C1
InChIInChI=1S/C43H70N2O6/c1-27(2)37(51-39(47)44-19-10-20-44)32-14-12-30-33(49-32)23-31-29-13-15-34-40(5,6)35(50-36-24-45(21-22-48-36)38(46)28(3)4)11-8-17-43(34)25-42(29,26-43)18-9-16-41(30,31)7/h27-37H,8-26H2,1-7H3
InChIKeyDRUUZZNWGGBMJW-UHFFFAOYSA-N
XLogP8.46
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.04
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-methyl-1-[5,18,18-trimethyl-19-[4-(2-methylpropanoyl)morpholin-2-yl]oxy-10-oxahexacyclo[21.1.1.01,14.05,13.06,11.017,23]pentacosan-9-yl]propyl] azetidine-1-carboxylate with MolForge

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Related Compounds

[(1R)-2-methyl-1-[(1S,4S,18S,21R)-4,17,17-trimethyl-18-[4-[2-[1-(oxetan-3-yl)azetidin-3-yl]propan-2-yl]morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] azetidine-1-carboxylate
CID 144551056
[(1R)-2-methyl-1-[(1S,18S)-4,17,17-trimethyl-18-[4-[[1-(oxetan-3-yl)azetidin-3-yl]methyl]morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] azetidine-1-carboxylate
CID 144551059
19-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-7-ethyl-5,18,18-trimethyl-10-oxahexacyclo[21.1.1.01,14.05,13.06,11.017,23]pentacosane-9-carbaldehyde
CID 123589216
[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(2-methylpropanoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate
CID 71461434
1-[18-(4-benzylmorpholin-2-yl)oxy-4,17,17-trimethyl-9-oxahexacyclo[20.1.1.01,13.04,12.05,10.016,22]tetracosan-8-yl]-1-ethoxy-2-methylpropan-2-ol
CID 123587575
[(1S,4S,18S)-8-[(1R)-1-carbamoyloxy-2-methylpropyl]-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] azetidine-1-carboxylate
CID 144551662
methyl N-[2-[19-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-5,18,18-trimethyl-10-oxahexacyclo[12.10.1.11,23.05,13.06,11.017,23]hexacosan-9-yl]ethyl]carbamate
CID 123450827
2-methyl-1-[2-[[(1R,4S,6R,8R,10R,13S,18S,21R)-4,6,17,17,22-pentamethyl-8-(methylaminomethyl)-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]propan-1-one
CID 144551745
[(1R)-1-[(1S,18S,21R)-18-[2-(3-methoxyazetidin-1-yl)ethylcarbamoyloxy]-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate
CID 144550875
2-[(1S,18S,21R)-18-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]acetic acid;ethane
CID 144551737
[1-[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(3-methylbutanoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate
CID 76795696
2-[2-[[(1S,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]acetic acid
CID 144550697

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[5,18,18-trimethyl-19-[4-(2-methylpropanoyl)morpholin-2-yl]oxy-10-oxahexacyclo[21.1.1.01,14.05,13.06,11.017,23]pentacosan-9-yl]propyl] azetidine-1-carboxylate?
The IUPAC name of [2-methyl-1-[5,18,18-trimethyl-19-[4-(2-methylpropanoyl)morpholin-2-yl]oxy-10-oxahexacyclo[21.1.1.01,14.05,13.06,11.017,23]pentacosan-9-yl]propyl] azetidine-1-carboxylate (CID 123194933) is [2-methyl-1-[5,18,18-trimethyl-19-[4-(2-methylpropanoyl)morpholin-2-yl]oxy-10-oxahexacyclo[21.1.1.01,14.05,13.06,11.017,23]pentacosan-9-yl]propyl] azetidine-1-carboxylate.
What is the SMILES notation for [2-methyl-1-[5,18,18-trimethyl-19-[4-(2-methylpropanoyl)morpholin-2-yl]oxy-10-oxahexacyclo[21.1.1.01,14.05,13.06,11.017,23]pentacosan-9-yl]propyl] azetidine-1-carboxylate?
The canonical SMILES for [2-methyl-1-[5,18,18-trimethyl-19-[4-(2-methylpropanoyl)morpholin-2-yl]oxy-10-oxahexacyclo[21.1.1.01,14.05,13.06,11.017,23]pentacosan-9-yl]propyl] azetidine-1-carboxylate is CC(C)C(=O)N1CCOC(OC2CCCC34CC5(CCCC6(C)C7CCC(C(OC(=O)N8CCC8)C(C)C)OC7CC6C5CCC3C2(C)C)C4)C1.
What is the InChIKey of [2-methyl-1-[5,18,18-trimethyl-19-[4-(2-methylpropanoyl)morpholin-2-yl]oxy-10-oxahexacyclo[21.1.1.01,14.05,13.06,11.017,23]pentacosan-9-yl]propyl] azetidine-1-carboxylate?
The InChIKey is DRUUZZNWGGBMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H70N2O6/c1-27(2)37(51-39(47)44-19-10-20-44)32-14-12-30-33(49-32)23-31-29-13-15-34-40(5,6)35(50-36-24-45(21-22-48-36)38(46)28(3)4)11-8-17-43(34)25-42(29,26-43)18-9-16-41(30,31)7/h27-37H,8-26H2,1-7H3.
What are the key properties of [2-methyl-1-[5,18,18-trimethyl-19-[4-(2-methylpropanoyl)morpholin-2-yl]oxy-10-oxahexacyclo[21.1.1.01,14.05,13.06,11.017,23]pentacosan-9-yl]propyl] azetidine-1-carboxylate?
[2-methyl-1-[5,18,18-trimethyl-19-[4-(2-methylpropanoyl)morpholin-2-yl]oxy-10-oxahexacyclo[21.1.1.01,14.05,13.06,11.017,23]pentacosan-9-yl]propyl] azetidine-1-carboxylate has a molecular weight of 711.04 g/mol, XLogP of 8.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-[5,18,18-trimethyl-19-[4-(2-methylpropanoyl)morpholin-2-yl]oxy-10-oxahexacyclo[21.1.1.01,14.05,13.06,11.017,23]pentacosan-9-yl]propyl] azetidine-1-carboxylate is sourced from PubChem (CID 123194933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).